4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride

C25H26Cl3F3N4O3S — CID 22031120

IUPAC4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28;;;/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31);3*1H
InChIKeyPQHWUNIXRBAMKY-UHFFFAOYSA-N
MW625.93 g/mol
LogP6.36
Rot. Bonds5

About 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride

4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (PubChem CID 22031120) has the molecular formula C25H26Cl3F3N4O3S and a molecular weight of 625.93 g/mol. Its IUPAC name is 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.

Molecular Properties

Compound Name4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
PubChem CID22031120
Molecular FormulaC25H26Cl3F3N4O3S
Molecular Weight625.93 g/mol
Exact Mass624.07
IUPAC Name4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
SMILESCS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1.Cl.Cl.Cl
InChIInChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28;;;/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31);3*1H
InChIKeyPQHWUNIXRBAMKY-UHFFFAOYSA-N
XLogP6.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The IUPAC name of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride (CID 22031120) is 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride.
What is the SMILES notation for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The canonical SMILES for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is CS(=O)(=O)c1cccc(OC2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1.Cl.Cl.Cl.
What is the InChIKey of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
The InChIKey is PQHWUNIXRBAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S.3ClH/c1-36(33,34)19-4-2-3-18(14-19)35-17-8-11-32(12-9-17)23-7-10-29-22-6-5-16(13-20(22)23)21-15-30-31-24(21)25(26,27)28;;;/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,30,31);3*1H.
What are the key properties of 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride?
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride has a molecular weight of 625.93 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride is sourced from PubChem (CID 22031120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).